Molecular dynamics study of temperature and defects on mechanical properties of Gr(GO)/C-S-H composites

He, Jianlin; Arab, Ali; Zhang, Chunwei

doi:10.1016/j.jnoncrysol.2024.123094

Journal of Non-Crystalline Solids

2024

DOI: 10.1016/j.jnoncrysol.2024.123094

|View full text |Cite

Molecular dynamics study of temperature and defects on mechanical properties of Gr(GO)/C-S-H composites

Jianlin He,

Ali Arab,

Chunwei Zhang

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article2

Relationship

Self Cite0

Independent2

Authors

Journals

Cited by 2 publications

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Influence of Temperature and Humidity on Mechanical Properties of Calcined Oyster-Shell Powder-Modified 3D-Printed Concrete

Wei,

Zhang

2024

ACS Omega

View full text Add to dashboard Cite

Calcined oyster-shell-powder-modified concrete (CS), developed by our research group, is an ecological quick-setting concrete suitable for 3D printing technology. It has been discovered that the material’s formability is obviously affected by ambient temperature and humidity after the 3D printing process, and this phenomenon also occurs in other 3D-printed concrete materials. To figure out the influence laws of temperature and humidity on the mechanical properties of CS-modified 3D-printed concrete during the curing time, the methods of both microanalysis and macro testing are applied. The molecular dynamics method is used to reveal the effects of temperature and humidity on the material’s mechanical parameters, including elastic modulus, bulk modulus, and shear modulus. The macroscopic compressive strength and flexural strength of the 3D-printed concrete are measured to validate microanalysis findings. Results show the most suitable curing conditions for improving the mechanical properties of CS-modified 3D-printed concrete are the ambient temperature of 20 ± 1 °C and the relative humidity of 80–95%. Under this curing condition, the 28 day flexural strength of CS-modified 3D-printed concrete can reach 14 MPa, and the compressive strength can reach 44 MPa, which significantly improves the strength of printed samples.

show abstract

Influence of Temperature and Humidity on Mechanical Properties of Calcined Oyster-Shell Powder-Modified 3D-Printed Concrete

Wei,

Zhang

2024

ACS Omega

View full text Add to dashboard Cite

show abstract

Analysis of Interfacial Adhesion Properties Between PBT Azide Propellant Matrix and Defective AP Fillers Using Molecular Dynamics Simulations

Jia,

Tang,

Liu

et al. 2024

Polymers

View full text Add to dashboard Cite

Filler defects and matrix crosslinking degree are the main factors affecting the interfacial adhesion properties of propellants. Improving adhesion can significantly enhance debonding resistance. In this study, all-atom molecular dynamics (MD) simulations are employed to investigate the interfacial adsorption behavior and mechanisms between ammonium perchlorate (AP) fillers and a poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran (PBT) matrix. This study focuses on matrix crosslinking degree (70–90%), AP defects (width 20–40 Å), and temperature effects (200–1000 K) to analyze microscopic interfacial adsorption behavior, binding energy, and radial distribution function (RDF). The simulation results indicate that higher crosslinking of the PBT matrix enhances interfacial adsorption strength, but incomplete crosslinking reduces this strength. Defects on the AP surface affect interfacial adsorption by altering the contact area, and defects of 30 Å width can enhance adsorption. The analysis of temperature effects on binding energy and interface RDF reveals that binding energy and interface RDF fluctuate as the temperature increases. This study provides a microscopic perspective on the PBT matrix–AP interfacial adsorption mechanism and provides insights into the design of PBT azide propellant fuels.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Molecular dynamics study of temperature and defects on mechanical properties of Gr(GO)/C-S-H composites

Cited by 2 publications

References 39 publications

Influence of Temperature and Humidity on Mechanical Properties of Calcined Oyster-Shell Powder-Modified 3D-Printed Concrete

Influence of Temperature and Humidity on Mechanical Properties of Calcined Oyster-Shell Powder-Modified 3D-Printed Concrete

Analysis of Interfacial Adhesion Properties Between PBT Azide Propellant Matrix and Defective AP Fillers Using Molecular Dynamics Simulations

Contact Info

Product

Resources

About